| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2c(c1)[C@]3([C@H]4[C@@H]([C@H](N3)[C@@H](C)O)C(=O)N(C4=O)CCc5ccccc5)C(=O)N2 |
| Molar mass | 433.20016 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.42624 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.523732 |
| InChI | InChI=1/C25H27N3O4/c1-3-15-9-10-18-17(13-15)25(24(32)26-18)20-19(21(27-25)14(2)29)22(30)28(23(20)31)12-11-16-7-5-4-6-8-16/h4-10,13-14,19-21,27,29H,3,11-12H2,1-2H3,(H,26,32)/t14-,19+,20+,21-,25+/m1/s1/f/h26H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1424.775731 |
| Input SMILES | CCc1ccc2c(c1)[C@@]1(N[C@@H]([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)[C@H](O)C)C(=O)N2 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C25H27N3O4/c1-3-15-9-10-18-17(13-15)25(24(32)26-18)20-19(21(27-25)14(2)29)22(30)28(23(20)31)12-11-16-7-5-4-6-8-16/h4-10,13-14,19-21,27,29H,3,11-12H2,1-2H3,(H,26,32)/t14-,19+,20+,21-,25+/m1/s1 |
| Total Energy | -1424.748614 |
| Entropy | 2.996747D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1424.74767 |
| Standard InChI Key | InChIKey=WZMLRSVHAXQUKU-MSRZUHFOSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]2NC(=O)[C@]3(N[C@H]([C@@H](C)O)[C@@H]4[C@H]3C(=O)N(CC[C]5[CH][CH][CH][CH][CH]5)C4=O)[C]2[CH]1 |
| SMILES | CC[C]1[CH][CH][C]2[C]([CH]1)[C@@]1(N[C@@H]([C@@H]3[C@H]1C(=O)N(C3=O)CC[C]1[CH][CH][CH][CH][CH]1)[C@H](O)C)C(=O)N2 |
| Gibbs energy | -1424.837018 |
| Thermal correction to Energy | 0.550849 |
| Thermal correction to Enthalpy | 0.551794 |
| Thermal correction to Gibbs energy | 0.462446 |
